Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	77554
Common Name:	2-hydroxyphytanic acid
Systematic Name:	2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
RefMet Name:	2-Hydroxyphytanic acid
Synonyms:	alpha-Hydroxyphytanic acid [PubChem Synonyms]
Exact Mass:	328.2977 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H40O3
InChIKey:	CGKMKXBKVBXUGK-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids [LMPR010401]
SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	189026
LIPID MAPS ID:	LMPR0104010011
CHEBI ID:	37258
HMDB ID:	HMDB0061666
Plant Metabolite Hub(Pmhub):	MS000017744

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y